| SpectraBase Spectrum ID |
B0hZalrwT1k |
| Name |
Methyl 3,4-Dihydroxy-5-oxo-5,6-secocholestan-6-oate |
| Comments |
Less than 3 mono-isotopic peaks |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C28H48O5 |
| InChI |
InChI=1S/C28H48O5/c1-17(2)8-7-9-18(3)20-10-11-21-19(16-24(30)33-6)22(12-14-27(20,21)4)28(5)15-13-23(29)25(31)26(28)32/h17-23,25,29,31H,7-16H2,1-6H3/t18-,19?,20-,21+,22?,23?,25?,27-,28-/m1/s1 |
| InChIKey |
VHQCUJXAUXLIHR-YWTLQPFGSA-N |
| Molecular Weight |
464.687 g/mol |
| SMILES |
OC1C([C@](CCC1O)(C1CC[C@]2([C@](C1CC(=O)OC)(CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])[H])C)C)=O |
| SPLASH |
splash10-03xr-0000900000-46110476712f21971e06 |
| Source of Spectrum |
KC-1992-1738-10 |
| Synonyms |
methyl {(1R,3aS,7aR)-5-[(1R)-3,4-dihydroxy-1-methyl-2-oxocyclohexyl]-1-[(1R)-1,5-dimethylhexyl]-7a-methyloctahydro-1H-inden-4-yl}acetate |
| Wiley ID |
776432 |
